2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C31H25ClF3N3O4 — CID 157027620

About 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157027620) has the molecular formula C31H25ClF3N3O4 and a molecular weight of 596.01 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 157027620
• Molecular Formula: C31H25ClF3N3O4
• Molecular Weight: 596.01 g/mol
• Exact Mass: 595.15
• IUPAC Name: 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: O=C(C(O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCc2nc(C3(c4cccc(Cl)c4)CC3)[nH]c(=O)c2C1
• InChI: InChI=1S/C31H25ClF3N3O4/c32-21-7-2-5-19(15-21)30(11-12-30)29-36-25-10-13-38(17-24(25)27(40)37-29)28(41)26(39)18-4-1-8-22(14-18)42-23-9-3-6-20(16-23)31(33,34)35/h1-9,14-16,26,39H,10-13,17H2,(H,36,37,40)
• InChIKey: PCEORHOZQKWOSD-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 95.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.01
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157027620) is 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(C(O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCc2nc(C3(c4cccc(Cl)c4)CC3)[nH]c(=O)c2C1.

What is the InChIKey of 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is PCEORHOZQKWOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3N3O4/c32-21-7-2-5-19(15-21)30(11-12-30)29-36-25-10-13-38(17-24(25)27(40)37-29)28(41)26(39)18-4-1-8-22(14-18)42-23-9-3-6-20(16-23)31(33,34)35/h1-9,14-16,26,39H,10-13,17H2,(H,36,37,40).

What are the key properties of 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 596.01 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157027620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).